| Title: | Mannich_R_initial_TS462_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490431 |
| Program: | GRRM 23 |
| Author: | Matsutani, Satoshi |
| Formula: | C53H48N3O11PSi |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( wB97XD ) |
| Symmetry : | -- |
| Temperature | 298.15 K |
| Pressure | 1.00 atm |
| 117 | |||
|---|---|---|---|
| Mannich_R_initial_TS462_0 | |||
| C | 3.682173 | -2.528296 | 0.005027 |
| H | 5.123080 | -3.933282 | -0.720099 |
| C | 4.879127 | -2.876977 | -0.569948 |
| C | 4.261588 | -0.141210 | -0.194125 |
| C | 3.396080 | -1.145769 | 0.195930 |
| C | 2.608847 | 1.673066 | -0.476218 |
| C | 3.839616 | 1.272940 | 0.018049 |
| C | 2.889576 | 3.902818 | 0.374053 |
| C | 2.100465 | 2.994036 | -0.292528 |
| H | 2.534661 | 4.929437 | 0.507259 |
| O | 1.840732 | 0.773774 | -1.149798 |
| O | 2.189041 | -0.817877 | 0.740175 |
| P | 0.989970 | -0.368396 | -0.309544 |
| O | -0.079677 | 0.258484 | 0.532165 |
| O | 0.678178 | -1.471506 | -1.278010 |
| H | -1.779117 | 0.836244 | -0.209652 |
| H | -4.553095 | -0.320072 | -5.177175 |
| C | -4.200001 | -0.015720 | -4.188430 |
| C | -3.291256 | 0.740010 | -1.637106 |
| C | -2.872474 | -0.231297 | -3.823848 |
| C | -5.056959 | 0.628715 | -3.299351 |
| C | -4.605484 | 1.002797 | -2.035493 |
| C | -2.401526 | 0.162495 | -2.570238 |
| H | -2.157279 | -0.675930 | -4.521139 |
| H | -6.088258 | 0.849720 | -3.585008 |
| H | -5.297805 | 1.520073 | -1.370544 |
| N | -2.781639 | 1.056110 | -0.358052 |
| C | -3.529210 | 1.480907 | 0.672867 |
| H | -4.517544 | 1.841536 | 0.388017 |
| C | -2.957565 | 2.213474 | 1.819530 |
| C | -2.012585 | 3.724216 | 3.981242 |
| C | -3.737118 | 3.244638 | 2.365402 |
| C | -1.696892 | 1.944985 | 2.366739 |
| C | -1.234702 | 2.698434 | 3.443699 |
| C | -3.267154 | 3.999887 | 3.435318 |
| H | -4.712498 | 3.475418 | 1.927865 |
| H | -1.051038 | 1.180442 | 1.929150 |
| H | -0.245252 | 2.484390 | 3.857621 |
| H | -3.881164 | 4.808015 | 3.842287 |
| H | -1.639837 | 4.313884 | 4.823933 |
| O | -1.096471 | 0.134780 | -2.262226 |
| H | -0.627907 | -0.732742 | -2.129428 |
| C | 0.728116 | 3.347750 | -0.741384 |
| C | -4.580502 | -0.157297 | 1.713849 |
| C | -3.499616 | -1.030874 | 1.555139 |
| O | -3.209010 | -1.597090 | 0.426470 |
| Si | -3.508779 | -3.078755 | -0.436601 |
| C | -4.008570 | -4.332655 | 0.856062 |
| C | -1.917838 | -3.439562 | -1.328827 |
| C | -4.907523 | -2.798692 | -1.640534 |
| O | -2.661628 | -1.181321 | 2.554948 |
| C | -1.454644 | -1.923415 | 2.374259 |
| H | -4.308432 | -5.269592 | 0.352306 |
| H | -4.880345 | -3.971167 | 1.431681 |
| H | -3.209005 | -4.599797 | 1.567644 |
| H | -1.026740 | -3.048906 | -0.807103 |
| H | -1.925911 | -2.974755 | -2.330873 |
| H | -1.800741 | -4.530369 | -1.460454 |
| H | -4.950198 | -3.662079 | -2.330810 |
| H | -4.740590 | -1.894187 | -2.250645 |
| H | -5.890206 | -2.716717 | -1.146538 |
| H | -1.679601 | -2.986989 | 2.194839 |
| H | -0.911307 | -1.819503 | 3.322329 |
| H | -0.867091 | -1.486662 | 1.554061 |
| C | 2.629210 | -3.513782 | 0.357253 |
| C | 2.098823 | -4.351584 | -0.630071 |
| C | 1.004624 | -5.165318 | -0.360488 |
| C | 0.445583 | -5.128541 | 0.912350 |
| C | 0.987096 | -4.349986 | 1.933172 |
| C | 2.079103 | -3.544019 | 1.646971 |
| H | 2.507456 | -4.312195 | -1.642375 |
| H | 0.555569 | -5.788701 | -1.133988 |
| N | -0.784544 | -5.878368 | 1.176231 |
| H | 0.535697 | -4.367118 | 2.925685 |
| H | 2.492545 | -2.898506 | 2.424539 |
| C | -0.130112 | 4.015201 | 0.144895 |
| C | -1.446950 | 4.290542 | -0.200944 |
| C | -1.894761 | 3.908501 | -1.460610 |
| C | -1.056726 | 3.292936 | -2.384560 |
| C | 0.250376 | 3.004328 | -2.014529 |
| H | 0.219989 | 4.271099 | 1.147932 |
| H | -2.130187 | 4.760886 | 0.506904 |
| N | -3.308094 | 4.087630 | -1.799568 |
| H | -1.445752 | 3.003045 | -3.361265 |
| H | 0.895838 | 2.472510 | -2.713753 |
| O | -1.261680 | -6.533122 | 0.274081 |
| O | -1.279349 | -5.778269 | 2.283243 |
| O | -4.094274 | 4.230902 | -0.879099 |
| O | -3.622241 | 4.061969 | -2.967354 |
| C | 5.802124 | -1.889199 | -1.006385 |
| C | 5.484617 | -0.507561 | -0.848803 |
| C | 7.020964 | -2.257951 | -1.639330 |
| C | 7.880378 | -1.304609 | -2.126781 |
| H | 7.256881 | -3.321693 | -1.741807 |
| H | 8.812605 | -1.600243 | -2.616085 |
| C | 6.382222 | 0.453376 | -1.393041 |
| H | 6.133776 | 1.514243 | -1.323687 |
| C | 7.546679 | 0.065958 | -2.011831 |
| H | 8.218059 | 0.824079 | -2.424894 |
| C | 4.619591 | 2.206309 | 0.776660 |
| C | 4.147830 | 3.543110 | 0.921806 |
| C | 5.833333 | 1.848371 | 1.428581 |
| C | 6.557176 | 2.776301 | 2.138378 |
| H | 6.188237 | 0.817623 | 1.368251 |
| H | 7.485476 | 2.475718 | 2.632465 |
| C | 4.926430 | 4.484572 | 1.650126 |
| C | 6.108962 | 4.115185 | 2.241643 |
| H | 4.557735 | 5.511108 | 1.740035 |
| H | 6.697680 | 4.846091 | 2.802966 |
| C | -4.897320 | 0.318202 | 3.110407 |
| H | -5.471445 | -0.454305 | 3.657894 |
| H | -3.993187 | 0.547399 | 3.692243 |
| H | -5.521638 | 1.227036 | 3.074620 |
| C | -5.784649 | -0.338463 | 0.819078 |
| H | -6.370607 | 0.596519 | 0.762113 |
| H | -5.512008 | -0.627071 | -0.204623 |
| H | -6.462966 | -1.111156 | 1.231077 |
| Charge: | 0 |
| Multiplicity: | 1 |